5743410
 OpenBabel05082101313D

 17 17  0  0  1  0  0  0  0  0999 V2000
    0.0250    1.8239    0.2572 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4714   -1.7885   -0.1997 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3577   -1.7805    0.1445 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3946    0.6245    0.4003 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7428   -0.7210    0.1708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1851    0.5951    0.0152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7234   -0.6606   -0.0153 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4736    0.9076   -0.6281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6138    0.9996   -0.1450 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7904    0.6584    1.4199 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2898    0.1825   -0.5329 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0939    0.8261   -1.6532 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9020    1.9066   -0.4939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2708    0.1363   -0.2932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7339    1.6572   -1.0125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9660    1.5321    0.7449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8618   -2.5464   -0.1770 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2 17  1  0  0  0  0
  3  5  2  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4 10  1  1  0  0  0
  5  7  1  0  0  0  0
  6  7  2  0  0  0  0
  6  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5743410

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.33
17 0.45
2 -0.53
3 -0.57
4 0.29
5 0.49
6 -0.04
7 0.09
9 0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 donor
1 3 acceptor
5 1 4 5 6 7 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
9

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
7

>  <PUBCHEM_CONFORMER_ID>
0057A33200000001

>  <PUBCHEM_MMFF94_ENERGY>
7.4127

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
11206711 2 18193836170188696725
12423570 1 8044819073758491715
16945 1 18411697690398928161
18185500 45 18411132532837338064
21040471 1 18411694370394372681
23235685 24 18409726257428833572
23552423 10 18334013895604218014
241688 4 16681757663239200971
2748010 2 17979066416525740005
5084963 1 17841985585963729913

>  <PUBCHEM_SHAPE_MULTIPOLES>
177.33
2.96
1.98
0.69
0.28
0.41
-0.01
-0.68
-0.49
0.06
0.05
-0.13
-0.1
-0.16

>  <PUBCHEM_SHAPE_SELFOVERLAP>
345.764

>  <PUBCHEM_SHAPE_VOLUME>
109.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
